CID 23843952

58449-99-3

Structural Information

Molecular Formula
C16H14O7
SMILES
COC(=O)C1=C2C(C(C=C1)O)OC3=CC(=CC(=C3C2=O)O)CO
InChI
InChI=1S/C16H14O7/c1-22-16(21)8-2-3-9(18)15-12(8)14(20)13-10(19)4-7(6-17)5-11(13)23-15/h2-5,9,15,17-19H,6H2,1H3
InChIKey
JCHWTVUGTSYUOL-UHFFFAOYSA-N
Compound name
methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4,4a-dihydroxanthene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.07394 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08122 166.5
[M+Na]+ 341.06316 175.2
[M-H]- 317.06666 169.3
[M+NH4]+ 336.10776 180.0
[M+K]+ 357.03710 173.4
[M+H-H2O]+ 301.07120 160.2
[M+HCOO]- 363.07214 180.4
[M+CH3COO]- 377.08779 203.2
[M+Na-2H]- 339.04861 170.2
[M]+ 318.07339 169.3
[M]- 318.07449 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.